5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

C23H20ClN3OS — CID 10477293

About 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 10477293) has the molecular formula C23H20ClN3OS and a molecular weight of 421.95 g/mol. Its IUPAC name is 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

• Compound Name: 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
• PubChem CID: 10477293
• Molecular Formula: C23H20ClN3OS
• Molecular Weight: 421.95 g/mol
• Exact Mass: 421.10
• IUPAC Name: 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
• SMILES: COc1ccc(/C=C/c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1.[Cl-]
• InChI: InChI=1S/C23H20N3OS.ClH/c1-27-21-15-12-18(13-16-21)14-17-22-26(20-10-6-3-7-11-20)25-23(28-22)24-19-8-4-2-5-9-19;/h2-17H,1H3,(H,24,25);1H/q+1;/p-1/b17-14+
• InChIKey: SRBNMEQLIPPTLR-KLSJZZFUSA-M
• XLogP: 2.35
• TPSA: 38.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.95
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

The IUPAC name of 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 10477293) is 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

What is the SMILES notation for 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

The canonical SMILES for 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is COc1ccc(/C=C/c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1.[Cl-].

What is the InChIKey of 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

The InChIKey is SRBNMEQLIPPTLR-KLSJZZFUSA-M. The full InChI is InChI=1S/C23H20N3OS.ClH/c1-27-21-15-12-18(13-16-21)14-17-22-26(20-10-6-3-7-11-20)25-23(28-22)24-19-8-4-2-5-9-19;/h2-17H,1H3,(H,24,25);1H/q+1;/p-1/b17-14+;.

What are the key properties of 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 421.95 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 10477293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).